#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:45:10 +0100 (Mon 06 de Nov de 2023) $
#$Revision: 287361 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/74/7247437.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247437
loop_
_publ_author_name
'Ma, Shuang-Shuang'
'Sun, Rui'
'Zhang, Zi-Heng'
'Guan, Peng-Xin'
'Lin, Jin-Qing'
'Li, Chun-Shan'
'Xu, Bao-Hua'
_publ_section_title
;
 Co(dppbsa)-catalyzed reductive N,N-dimethylation of nitroaromatics with
 CO2 and hydrosilane
;
_journal_issue                   21
_journal_name_full               'Green Chemistry'
_journal_page_first              8625
_journal_page_last               8632
_journal_paper_doi               10.1039/D3GC02517A
_journal_volume                  25
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_sum            'C29 H31 Cl2 Co I O3 P S'
_chemical_formula_weight         747.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-02-02 deposited with the CCDC.	2023-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.510(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7008(4)
_cell_length_b                   13.6759(3)
_cell_length_c                   11.2342(5)
_cell_measurement_reflns_used    5651
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.4130
_cell_measurement_theta_min      2.4530
_cell_volume                     1507.58(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12198
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.603
_diffrn_reflns_theta_min         2.475
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 2447 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7272
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0342P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.905
_reflns_Friedel_fraction_max     0.711
_reflns_number_gt                6364
_reflns_number_total             7272
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc02517a2.cif
_cod_data_source_block           3
_cod_depositor_comments          'Adding full bibliography for 7247437.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7247437
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.746
_oxdiff_exptl_absorpt_empirical_full_max 1.626
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.03775(4) 0.56367(3) 0.45429(4) 0.03371(12) Uani 1 1 d . . . . .
Co1 Co 0.15962(8) 0.41688(5) 0.60194(8) 0.01938(17) Uani 1 1 d . . . . .
S1 S 0.27452(16) 0.52972(10) 0.86374(16) 0.0241(3) Uani 1 1 d . . . . .
P1 P 0.36701(15) 0.47067(10) 0.61969(15) 0.0178(3) Uani 1 1 d . . . . .
O1 O 0.1571(4) 0.4996(3) 0.7440(4) 0.0251(9) Uani 1 1 d . . . . .
O2 O 0.3623(5) 0.4487(3) 0.9259(4) 0.0306(10) Uani 1 1 d . . . . .
O3 O 0.2264(5) 0.5868(3) 0.9455(5) 0.0338(11) Uani 1 1 d . . . . .
C1 C 0.0796(6) 0.3080(4) 0.6856(7) 0.0257(14) Uani 1 1 d . . . . .
C2 C -0.0195(7) 0.3348(5) 0.5614(8) 0.0326(17) Uani 1 1 d . . . . .
C3 C 0.0340(6) 0.3148(5) 0.4658(7) 0.0322(17) Uani 1 1 d . . . . .
C4 C 0.1682(7) 0.2762(4) 0.5325(7) 0.0282(14) Uani 1 1 d . . . . .
C5 C 0.1968(6) 0.2722(4) 0.6677(6) 0.0242(13) Uani 1 1 d . . . . .
C6 C 0.0629(8) 0.3117(5) 0.8090(8) 0.0398(17) Uani 1 1 d . . . . .
H6A H 0.1505 0.3192 0.8792 0.060 Uiso 1 1 calc R U . . .
H6B H 0.0213 0.2522 0.8203 0.060 Uiso 1 1 calc R U . . .
H6C H 0.0060 0.3662 0.8081 0.060 Uiso 1 1 calc R U . . .
C7 C -0.1599(7) 0.3707(6) 0.5321(10) 0.053(2) Uani 1 1 d . . . . .
H7A H -0.1605 0.4075 0.6046 0.080 Uiso 1 1 calc R U . . .
H7B H -0.2207 0.3160 0.5161 0.080 Uiso 1 1 calc R U . . .
H7C H -0.1891 0.4118 0.4566 0.080 Uiso 1 1 calc R U . . .
C8 C -0.0418(8) 0.3200(5) 0.3232(8) 0.0412(19) Uani 1 1 d . . . . .
H8A H -0.1033 0.3746 0.3018 0.062 Uiso 1 1 calc R U . . .
H8B H -0.0926 0.2607 0.2926 0.062 Uiso 1 1 calc R U . . .
H8C H 0.0214 0.3281 0.2827 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2477(7) 0.2297(4) 0.4650(7) 0.0329(15) Uani 1 1 d . . . . .
H9A H 0.2503 0.2728 0.3986 0.049 Uiso 1 1 calc R U . . .
H9B H 0.2051 0.1692 0.4264 0.049 Uiso 1 1 calc R U . . .
H9C H 0.3389 0.2171 0.5265 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3187(6) 0.2274(4) 0.7745(6) 0.0299(14) Uani 1 1 d . . . . .
H10A H 0.3881 0.2141 0.7429 0.045 Uiso 1 1 calc R U . . .
H10B H 0.2922 0.1675 0.8026 0.045 Uiso 1 1 calc R U . . .
H10C H 0.3535 0.2720 0.8463 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5193(6) 0.4000(4) 0.7176(6) 0.0208(12) Uani 1 1 d . . . . .
C12 C 0.5940(6) 0.4162(5) 0.8482(6) 0.0293(13) Uani 1 1 d . . . . .
H12 H 0.5713 0.4687 0.8883 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7027(7) 0.3557(5) 0.9220(7) 0.0376(17) Uani 1 1 d . . . . .
H13 H 0.7507 0.3673 1.0102 0.045 Uiso 1 1 calc R U . . .
C14 C 0.7383(7) 0.2783(5) 0.8622(8) 0.0409(19) Uani 1 1 d . . . . .
H14 H 0.8093 0.2369 0.9107 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6693(7) 0.2629(5) 0.7323(8) 0.0371(17) Uani 1 1 d . . . . .
H15 H 0.6941 0.2114 0.6921 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5621(6) 0.3240(4) 0.6596(7) 0.0272(13) Uani 1 1 d . . . . .
H16 H 0.5180 0.3141 0.5705 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3957(6) 0.4856(4) 0.4707(6) 0.0196(11) Uani 1 1 d . . . . .
C18 C 0.5273(6) 0.5078(4) 0.4783(6) 0.0241(12) Uani 1 1 d . . . . .
H18 H 0.5994 0.5136 0.5590 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5498(7) 0.5210(4) 0.3649(6) 0.0258(13) Uani 1 1 d . . . . .
H19 H 0.6368 0.5356 0.3704 0.031 Uiso 1 1 calc R U . . .
C20 C 0.4440(7) 0.5127(4) 0.2457(7) 0.0319(15) Uani 1 1 d . . . . .
H20 H 0.4585 0.5235 0.1705 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3155(7) 0.4879(4) 0.2379(7) 0.0292(14) Uani 1 1 d . . . . .
H21 H 0.2447 0.4797 0.1569 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2908(6) 0.4753(4) 0.3489(6) 0.0238(12) Uani 1 1 d . . . . .
H22 H 0.2035 0.4598 0.3418 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3994(6) 0.5912(3) 0.6986(6) 0.0195(12) Uani 1 1 d . . . . .
C24 C 0.4603(6) 0.6668(4) 0.6563(6) 0.0259(13) Uani 1 1 d . . . . .
H24 H 0.4785 0.6567 0.5829 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4943(7) 0.7555(5) 0.7194(7) 0.0298(15) Uani 1 1 d . . . . .
H25 H 0.5347 0.8037 0.6884 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4686(7) 0.7727(4) 0.8280(7) 0.0326(15) Uani 1 1 d . . . . .
H26 H 0.4939 0.8318 0.8721 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4047(6) 0.7015(4) 0.8715(6) 0.0267(13) Uani 1 1 d . . . . .
H27 H 0.3860 0.7132 0.9442 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3684(6) 0.6119(4) 0.8062(6) 0.0217(12) Uani 1 1 d . . . . .
Cl1A Cl -0.0402(8) 0.5425(7) 1.0997(8) 0.0565(11) Uani 0.699(6) 1 d . . P A 1
Cl1B Cl -0.069(2) 0.552(2) 1.076(2) 0.0565(11) Uani 0.301(6) 1 d D . P A 2
Cl2A Cl -0.1980(5) 0.6461(4) 0.8601(4) 0.0879(15) Uani 0.699(6) 1 d . . P A 1
Cl2B Cl -0.1286(12) 0.7027(10) 0.8843(10) 0.0879(15) Uani 0.301(6) 1 d D . P A 2
C29A C -0.077(3) 0.5510(14) 0.9331(17) 0.051(3) Uani 0.699(6) 1 d . . P A 1
H29A H -0.1140 0.4892 0.8913 0.061 Uiso 0.699(6) 1 calc R U P A 1
H29B H 0.0057 0.5643 0.9207 0.061 Uiso 0.699(6) 1 calc R U P A 1
C29B C -0.090(8) 0.581(3) 0.917(4) 0.051(3) Uani 0.301(6) 1 d D . P A 2
H29C H -0.0063 0.5660 0.9058 0.061 Uiso 0.301(6) 1 calc R U P A 2
H29D H -0.1622 0.5413 0.8559 0.061 Uiso 0.301(6) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 C4 148.1(2) . . ?
O1 Co1 C5 108.7(2) . . ?
C4 Co1 C5 39.8(2) . . ?
O1 Co1 C2 100.1(2) . . ?
C4 Co1 C2 66.5(3) . . ?
C5 Co1 C2 66.5(3) . . ?
O1 Co1 C3 139.3(2) . . ?
C4 Co1 C3 39.8(3) . . ?
C5 Co1 C3 66.8(3) . . ?
C2 Co1 C3 39.6(3) . . ?
O1 Co1 C1 84.6(2) . . ?
C4 Co1 C1 66.7(3) . . ?
C5 Co1 C1 39.8(2) . . ?
C2 Co1 C1 39.4(3) . . ?
C3 Co1 C1 66.6(3) . . ?
O1 Co1 P1 94.11(13) . . ?
C4 Co1 P1 98.29(18) . . ?
C5 Co1 P1 103.51(17) . . ?
C2 Co1 P1 164.6(2) . . ?
C3 Co1 P1 126.6(2) . . ?
C1 Co1 P1 138.06(19) . . ?
O1 Co1 I1 84.69(12) . . ?
C4 Co1 I1 123.9(2) . . ?
C5 Co1 I1 158.63(18) . . ?
C2 Co1 I1 95.3(2) . . ?
C3 Co1 I1 92.08(19) . . ?
C1 Co1 I1 129.65(18) . . ?
P1 Co1 I1 91.71(4) . . ?
O2 S1 O3 115.8(3) . . ?
O2 S1 O1 112.2(3) . . ?
O3 S1 O1 109.7(3) . . ?
O2 S1 C28 107.9(3) . . ?
O3 S1 C28 106.5(3) . . ?
O1 S1 C28 103.9(3) . . ?
C17 P1 C11 100.0(3) . . ?
C17 P1 C23 105.8(3) . . ?
C11 P1 C23 103.4(3) . . ?
C17 P1 Co1 118.1(2) . . ?
C11 P1 Co1 119.02(18) . . ?
C23 P1 Co1 108.83(19) . . ?
S1 O1 Co1 127.9(3) . . ?
C2 C1 C5 107.6(6) . . ?
C2 C1 C6 126.4(6) . . ?
C5 C1 C6 126.0(6) . . ?
C2 C1 Co1 70.0(4) . . ?
C5 C1 Co1 69.3(3) . . ?
C6 C1 Co1 128.2(4) . . ?
C1 C2 C3 108.8(5) . . ?
C1 C2 C7 126.4(7) . . ?
C3 C2 C7 124.6(7) . . ?
C1 C2 Co1 70.6(4) . . ?
C3 C2 Co1 70.3(4) . . ?
C7 C2 Co1 128.6(5) . . ?
C4 C3 C2 107.3(6) . . ?
C4 C3 C8 125.9(7) . . ?
C2 C3 C8 126.3(6) . . ?
C4 C3 Co1 69.4(4) . . ?
C2 C3 Co1 70.1(4) . . ?
C8 C3 Co1 131.9(5) . . ?
C5 C4 C3 108.5(6) . . ?
C5 C4 C9 127.0(6) . . ?
C3 C4 C9 123.3(7) . . ?
C5 C4 Co1 70.2(3) . . ?
C3 C4 Co1 70.8(4) . . ?
C9 C4 Co1 134.5(4) . . ?
C4 C5 C1 108.0(6) . . ?
C4 C5 C10 127.9(6) . . ?
C1 C5 C10 123.7(6) . . ?
C4 C5 Co1 70.0(3) . . ?
C1 C5 Co1 70.9(3) . . ?
C10 C5 Co1 130.4(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 117.1(6) . . ?
C12 C11 P1 123.5(5) . . ?
C16 C11 P1 119.3(5) . . ?
C11 C12 C13 121.8(6) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 119.3(7) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.2(7) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 121.3(7) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C22 C17 C18 118.5(6) . . ?
C22 C17 P1 121.7(5) . . ?
C18 C17 P1 119.8(5) . . ?
C19 C18 C17 120.2(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.7(6) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C17 120.4(6) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C24 C23 C28 116.4(5) . . ?
C24 C23 P1 121.4(4) . . ?
C28 C23 P1 122.1(4) . . ?
C25 C24 C23 122.5(6) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.6(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.2(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 121.0(5) . . ?
C27 C28 S1 116.0(5) . . ?
C23 C28 S1 123.0(4) . . ?
Cl1A C29A Cl2A 110.7(10) . . ?
Cl1A C29A H29A 109.5 . . ?
Cl2A C29A H29A 109.5 . . ?
Cl1A C29A H29B 109.5 . . ?
Cl2A C29A H29B 109.5 . . ?
H29A C29A H29B 108.1 . . ?
Cl2B C29B Cl1B 111(2) . . ?
Cl2B C29B H29C 109.5 . . ?
Cl1B C29B H29C 109.5 . . ?
Cl2B C29B H29D 109.5 . . ?
Cl1B C29B H29D 109.5 . . ?
H29C C29B H29D 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Co1 2.5992(8) . ?
Co1 O1 1.966(4) . ?
Co1 C4 2.092(6) . ?
Co1 C5 2.094(5) . ?
Co1 C2 2.108(6) . ?
Co1 C3 2.111(7) . ?
Co1 C1 2.116(6) . ?
Co1 P1 2.2699(16) . ?
S1 O2 1.441(4) . ?
S1 O3 1.447(4) . ?
S1 O1 1.486(4) . ?
S1 C28 1.791(6) . ?
P1 C17 1.830(6) . ?
P1 C11 1.835(6) . ?
P1 C23 1.838(5) . ?
C1 C2 1.423(10) . ?
C1 C5 1.434(8) . ?
C1 C6 1.467(10) . ?
C2 C3 1.431(9) . ?
C2 C7 1.487(9) . ?
C3 C4 1.429(9) . ?
C3 C8 1.481(10) . ?
C4 C5 1.425(9) . ?
C4 C9 1.489(8) . ?
C5 C10 1.506(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.380(9) . ?
C11 C16 1.398(8) . ?
C12 C13 1.398(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.364(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.388(9) . ?
C17 C18 1.409(8) . ?
C18 C19 1.400(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.402(8) . ?
C23 C28 1.404(8) . ?
C24 C25 1.378(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.402(8) . ?
C27 H27 0.9300 . ?
Cl1A C29A 1.755(15) . ?
Cl1B C29B 1.76(3) . ?
Cl2A C29A 1.785(18) . ?
Cl2B C29B 1.72(3) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 Co1 -46.9(4) . . . . ?
O3 S1 O1 Co1 -177.2(3) . . . . ?
C28 S1 O1 Co1 69.3(4) . . . . ?
C5 C1 C2 C3 0.8(7) . . . . ?
C6 C1 C2 C3 -176.5(6) . . . . ?
Co1 C1 C2 C3 60.2(4) . . . . ?
C5 C1 C2 C7 176.5(7) . . . . ?
C6 C1 C2 C7 -0.8(11) . . . . ?
Co1 C1 C2 C7 -124.2(7) . . . . ?
C5 C1 C2 Co1 -59.3(4) . . . . ?
C6 C1 C2 Co1 123.4(6) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C7 C2 C3 C4 -176.4(6) . . . . ?
Co1 C2 C3 C4 59.7(4) . . . . ?
C1 C2 C3 C8 171.7(7) . . . . ?
C7 C2 C3 C8 -4.1(11) . . . . ?
Co1 C2 C3 C8 -127.9(7) . . . . ?
C1 C2 C3 Co1 -60.4(5) . . . . ?
C7 C2 C3 Co1 123.9(7) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C8 C3 C4 C5 -172.2(6) . . . . ?
Co1 C3 C4 C5 60.3(4) . . . . ?
C2 C3 C4 C9 168.6(6) . . . . ?
C8 C3 C4 C9 -3.8(10) . . . . ?
Co1 C3 C4 C9 -131.3(6) . . . . ?
C2 C3 C4 Co1 -60.2(5) . . . . ?
C8 C3 C4 Co1 127.5(7) . . . . ?
C3 C4 C5 C1 0.3(6) . . . . ?
C9 C4 C5 C1 -167.5(6) . . . . ?
Co1 C4 C5 C1 61.1(4) . . . . ?
C3 C4 C5 C10 173.1(6) . . . . ?
C9 C4 C5 C10 5.2(10) . . . . ?
Co1 C4 C5 C10 -126.2(6) . . . . ?
C3 C4 C5 Co1 -60.8(4) . . . . ?
C9 C4 C5 Co1 131.4(6) . . . . ?
C2 C1 C5 C4 -0.7(6) . . . . ?
C6 C1 C5 C4 176.6(5) . . . . ?
Co1 C1 C5 C4 -60.5(4) . . . . ?
C2 C1 C5 C10 -173.8(6) . . . . ?
C6 C1 C5 C10 3.5(9) . . . . ?
Co1 C1 C5 C10 126.4(5) . . . . ?
C2 C1 C5 Co1 59.8(4) . . . . ?
C6 C1 C5 Co1 -122.9(6) . . . . ?
C17 P1 C11 C12 139.2(5) . . . . ?
C23 P1 C11 C12 30.1(5) . . . . ?
Co1 P1 C11 C12 -90.7(5) . . . . ?
C17 P1 C11 C16 -42.3(5) . . . . ?
C23 P1 C11 C16 -151.4(4) . . . . ?
Co1 P1 C11 C16 87.8(4) . . . . ?
C16 C11 C12 C13 -3.9(8) . . . . ?
P1 C11 C12 C13 174.6(5) . . . . ?
C11 C12 C13 C14 1.1(9) . . . . ?
C12 C13 C14 C15 1.3(9) . . . . ?
C13 C14 C15 C16 -0.8(10) . . . . ?
C14 C15 C16 C11 -2.2(9) . . . . ?
C12 C11 C16 C15 4.5(8) . . . . ?
P1 C11 C16 C15 -174.1(5) . . . . ?
C11 P1 C17 C22 137.8(5) . . . . ?
C23 P1 C17 C22 -115.0(5) . . . . ?
Co1 P1 C17 C22 7.1(5) . . . . ?
C11 P1 C17 C18 -41.9(5) . . . . ?
C23 P1 C17 C18 65.3(5) . . . . ?
Co1 P1 C17 C18 -172.6(4) . . . . ?
C22 C17 C18 C19 1.4(8) . . . . ?
P1 C17 C18 C19 -178.9(4) . . . . ?
C17 C18 C19 C20 0.1(8) . . . . ?
C18 C19 C20 C21 -2.1(9) . . . . ?
C19 C20 C21 C22 2.6(9) . . . . ?
C20 C21 C22 C17 -1.1(8) . . . . ?
C18 C17 C22 C21 -0.9(8) . . . . ?
P1 C17 C22 C21 179.4(4) . . . . ?
C17 P1 C23 C24 -11.3(6) . . . . ?
C11 P1 C23 C24 93.4(5) . . . . ?
Co1 P1 C23 C24 -139.2(5) . . . . ?
C17 P1 C23 C28 170.5(5) . . . . ?
C11 P1 C23 C28 -84.8(5) . . . . ?
Co1 P1 C23 C28 42.7(5) . . . . ?
C28 C23 C24 C25 2.9(9) . . . . ?
P1 C23 C24 C25 -175.4(5) . . . . ?
C23 C24 C25 C26 -0.1(10) . . . . ?
C24 C25 C26 C27 -1.9(10) . . . . ?
C25 C26 C27 C28 0.9(10) . . . . ?
C26 C27 C28 C23 2.0(9) . . . . ?
C26 C27 C28 S1 -175.2(5) . . . . ?
C24 C23 C28 C27 -3.8(9) . . . . ?
P1 C23 C28 C27 174.4(5) . . . . ?
C24 C23 C28 S1 173.2(4) . . . . ?
P1 C23 C28 S1 -8.5(7) . . . . ?
O2 S1 C28 C27 -110.1(5) . . . . ?
O3 S1 C28 C27 14.8(5) . . . . ?
O1 S1 C28 C27 130.7(5) . . . . ?
O2 S1 C28 C23 72.8(6) . . . . ?
O3 S1 C28 C23 -162.3(5) . . . . ?
O1 S1 C28 C23 -46.5(5) . . . . ?
